COMP 65 |
| Our group has developed a method for coarse-graining molecular systems that systematically incorporates information from multiple length scales using a force-matching approach. The result is a pair-wise additive approximation to the multi-body potential of mean force describing any molecular system. Recently the method was applied to describe the equilibrium properties of small alpha-helical and beta-hairpin peptides. The present study employs the resulting coarse-grained models to examine folding properties of these peptides. The models behave similarly to Go models, exhibiting free energy landscapes that are smoothly funneled towards the native state. The strict pair-wise additivity of the coarse-grained interactions allows us to specifically probe their impact on folding. The method provides insight into the fundamental physical principles that govern peptide folding, including the hydrophobic effect, and demonstrates the potential for several future applications. |
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Emerging Technologies
1:00 PM-5:00 PM, Sunday, August 19, 2007 BCEC -- 156B, Oral
Division of Computers in Chemistry |